GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne17-et2-h2o/3m-cyjohnphos-6cne17-et2-h2o-orcasp 3m_cyjohnphos_6cne17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5458
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H53BNO5PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 O2 2.196665
Pd1 C86 2.014618
Pd1 O25 1.981197
Pd1 P30 2.385072
O2 H3 1.026565
O2 B4 1.374160
B4 O10 1.378271
B4 O20 1.373894
H5 C6 1.107296
C6 C12 1.532402
C6 H7 1.107350
C6 H8 1.107957
H9 C11 1.108278
O10 C12 1.461963
C11 C12 1.523953
C11 H15 1.107635
C11 H13 1.105359
C12 C18 1.585056
H14 C17 1.108368
H16 C17 1.107698
C17 C18 1.524001
C17 H22 1.104345
C18 O20 1.457423
C18 C21 1.532619
H19 C21 1.107476
C21 H24 1.107709
C21 H23 1.107205
O25 H26 0.977101
O27 H28 0.989931
O27 H29 0.976973
P30 C37 1.857373
P30 C61 1.868527
P30 C78 1.874072
H31 C32 1.100601
C32 C34 1.402745
C32 C35 1.401206
H33 C34 1.098069
C34 C37 1.412153
C35 C38 1.401140
C35 H36 1.100593
C37 C39 1.427381
C38 H40 1.100803
C38 C39 1.410318
C39 C41 1.490781
C41 C42 1.411407
C41 C48 1.412045
C42 C44 1.401742
C42 H43 1.100209
C44 C49 1.403419
C44 H51 1.100144
H45 C47 1.100788
H46 C48 1.101029
C47 C48 1.402505
C47 C49 1.404895
C49 H50 1.100623
H52 C55 1.110456
H53 C56 1.108823
H54 C56 1.112554
C55 H57 1.112746
C55 C58 1.534115
C55 C56 1.535295
C56 C61 1.541185
C58 C63 1.534677
C58 H60 1.110638
C58 H59 1.114051
C61 C64 1.537177
C61 H62 1.111588
C63 C64 1.536222
C63 H67 1.110805
C63 H66 1.112992
C64 H68 1.108424
C64 H65 1.110592
H69 C72 1.110441
H70 C73 1.109233
H71 C73 1.111244
C72 H74 1.113932
C72 C73 1.536549
C72 C75 1.534362
C73 C78 1.537822
C75 C80 1.534424
C75 H77 1.110340
C75 H76 1.113476
C78 C81 1.544213
C78 H79 1.114812
C80 H84 1.110229
C80 C81 1.534158
C80 H83 1.113717
C81 H82 1.109683
C81 H85 1.111547
C86 C88 1.435445
C86 C87 1.401538
C87 C91 1.430214
C87 H98 1.103543
C88 C89 1.386376
C88 H96 1.100920
C89 C90 1.428705
C89 H97 1.102530
C90 C91 1.443688
C90 C95 1.419253
C91 C92 1.427292
C92 C93 1.383028
C92 H100 1.101057
C93 H101 1.099220
C93 C94 1.432326
C94 C102 1.433233
C94 C95 1.399123
C95 H99 1.100279
C102 N103 1.174828

Solvation input

CPCM Dielectric -0.02204779Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -2512.56249491 Eh
Nuclear Repulsion 7730.52943719 Eh
Electronic Energy -10243.09193210 Eh
One Electron Energy -18886.64313967 Eh
Two Electron Energy 8643.55120757 Eh
Potential Energy -4936.75573357 Eh
Kinetic Energy 2424.19323866 Eh
Virial Ratio 2.03645306
MP2 Energy -2516.67355226 Eh
Dispersion correction -0.095536987 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -55.08116 52.48910 -2.59207
y -54.77299 51.93631 -2.83668
z 48.12443 -45.76889 2.35553
μ [Debye] 11.45618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2512.56249491 Eh
CPCM Dielectric -0.02204779 Eh
Nuclear Repulsion 7730.52943719 Eh
MP2 Energy -2516.67355226 Eh
Dispersion correction -0.095536987 Eh

Report data Creative Commons License
This HTML file Creative Commons License